Provided are systems and methods for de novo determinations of molecular structures or assemblies, including biologically relevant protein structures or assemblies, from IMS-MS data alone. The systems and methods perform a comprehensive conformational analysis of a molecule or molecular assembly, predict IMS-MS spectra for the molecule or molecular assembly, and report structures that best explain experimental spectra for the molecule or molecular assembly.
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June 6, 2017
March 31, 2020
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